# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988

# Chemical Composition:  FeS2 marcasite C18

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_oP6_58_a_g-003

# Last updated on 2025/12/04
data_FeS2
_pd_phase_name FeS2
_cell_length_a  4.4446000000
_cell_length_b  5.4246000000
_cell_length_c  3.3864000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnnm'
_symmetry_Int_Tables_Number  58
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Fe1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Fe 2 a
S2  1.0000000000 0.2004000000 0.3787000000 0.0000000000  Biso 1.0 S  4 g
